1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile

C14H3Cl2F6N3 — CID 57121168

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESC#Cc1c(C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H3Cl2F6N3/c1-2-10-11(14(20,21)22)9(5-23)24-25(10)12-7(15)3-6(4-8(12)16)13(17,18)19/h1,3-4H
InChIKeyAZTBHQDZRPYZBH-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.07
Rot. Bonds1

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile (PubChem CID 57121168) has the molecular formula C14H3Cl2F6N3 and a molecular weight of 398.09 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
PubChem CID57121168
Molecular FormulaC14H3Cl2F6N3
Molecular Weight398.09 g/mol
Exact Mass396.96
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
SMILESC#Cc1c(C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H3Cl2F6N3/c1-2-10-11(14(20,21)22)9(5-23)24-25(10)12-7(15)3-6(4-8(12)16)13(17,18)19/h1,3-4H
InChIKeyAZTBHQDZRPYZBH-UHFFFAOYSA-N
XLogP5.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile (CID 57121168) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile is C#Cc1c(C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is AZTBHQDZRPYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Cl2F6N3/c1-2-10-11(14(20,21)22)9(5-23)24-25(10)12-7(15)3-6(4-8(12)16)13(17,18)19/h1,3-4H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 398.09 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 57121168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).